REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3lf0_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMKLITAIVK PFTLDDVKTS LEDAGVLGMT VSEIQGYGRQ XGHTEVYRGA DATA SEQUENCE EYSVDFVPKV RIEVVVDDSI VDKVVDSIVR AARTGKIGDG KVWVSPVDTI DATA SEQUENCE VRVRTGERGH DAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.333 175.328 0.009 0.000 0.993 0 H CA 0.000 56.052 56.048 0.007 0.000 1.023 0 H CB 0.000 29.766 29.762 0.006 0.000 1.292 1 M N 2.614 122.224 119.600 0.016 0.000 2.342 1 M HA 0.574 5.051 4.480 -0.004 0.000 0.332 1 M C -0.364 175.947 176.300 0.018 0.000 1.166 1 M CA -0.798 54.514 55.300 0.020 0.000 1.086 1 M CB 1.356 33.971 32.600 0.026 0.000 1.541 1 M HN 0.642 nan 8.290 nan 0.000 0.462 2 K N 1.693 122.103 120.400 0.016 0.000 2.435 2 K HA 0.597 4.915 4.320 -0.004 0.000 0.251 2 K C -1.463 175.142 176.600 0.009 0.000 0.954 2 K CA -0.916 55.381 56.287 0.017 0.000 0.820 2 K CB 2.563 35.073 32.500 0.016 0.000 1.292 2 K HN 0.578 nan 8.250 nan 0.000 0.436 3 L N 2.915 124.146 121.223 0.012 0.000 2.282 3 L HA 0.479 4.817 4.340 -0.004 0.000 0.288 3 L C -0.731 176.116 176.870 -0.039 0.000 1.033 3 L CA -0.255 54.577 54.840 -0.012 0.000 0.807 3 L CB 0.530 42.588 42.059 -0.001 0.000 1.209 3 L HN 0.513 nan 8.230 nan 0.000 0.423 4 I N 4.406 124.928 120.570 -0.080 0.000 2.353 4 I HA 0.325 4.493 4.170 -0.004 0.000 0.293 4 I C -0.181 175.781 176.117 -0.259 0.000 0.992 4 I CA -0.269 60.947 61.300 -0.139 0.000 1.268 4 I CB 1.409 39.348 38.000 -0.102 0.000 1.387 4 I HN 0.553 nan 8.210 nan 0.000 0.478 5 T N 5.653 119.914 114.554 -0.489 0.000 2.791 5 T HA 0.616 4.964 4.350 -0.004 0.000 0.288 5 T C -0.268 173.990 174.700 -0.736 0.000 0.999 5 T CA -0.551 61.087 62.100 -0.770 0.000 0.952 5 T CB 1.379 69.453 68.868 -1.324 0.000 0.938 5 T HN 0.658 nan 8.240 nan 0.000 0.444 6 A N 4.429 126.973 122.820 -0.460 0.000 2.304 6 A HA 0.712 5.030 4.320 -0.004 0.000 0.314 6 A C -0.305 177.124 177.584 -0.258 0.000 1.187 6 A CA -0.771 51.084 52.037 -0.304 0.000 0.810 6 A CB 0.377 19.265 19.000 -0.187 0.000 1.183 6 A HN 0.732 nan 8.150 nan 0.000 0.487 7 I N 4.601 125.058 120.570 -0.188 0.000 2.297 7 I HA 0.427 4.595 4.170 -0.004 0.000 0.291 7 I C 0.164 176.242 176.117 -0.064 0.000 1.033 7 I CA -0.262 60.988 61.300 -0.083 0.000 1.253 7 I CB 0.169 38.186 38.000 0.029 0.000 1.396 7 I HN 0.484 nan 8.210 nan 0.000 0.476 8 V N 3.317 123.176 119.914 -0.092 0.000 3.160 8 V HA 0.585 4.703 4.120 -0.004 0.000 0.310 8 V C -0.087 175.912 176.094 -0.157 0.000 1.181 8 V CA -1.413 60.813 62.300 -0.125 0.000 1.047 8 V CB 1.947 33.681 31.823 -0.148 0.000 1.068 8 V HN 0.553 nan 8.190 nan 0.000 0.441 9 K N 2.119 122.369 120.400 -0.250 0.000 2.451 9 K HA 0.231 4.548 4.320 -0.004 0.000 0.280 9 K C -1.916 174.490 176.600 -0.323 0.000 1.020 9 K CA -0.717 55.374 56.287 -0.326 0.000 1.008 9 K CB 0.811 32.919 32.500 -0.652 0.000 0.917 9 K HN 0.523 nan 8.250 nan 0.000 0.478 10 P HA -0.205 nan 4.420 nan 0.000 0.217 10 P C 0.727 178.004 177.300 -0.038 0.000 1.148 10 P CA 1.148 64.210 63.100 -0.063 0.000 0.828 10 P CB 0.031 31.742 31.700 0.018 0.000 0.783 11 F N -0.692 119.254 119.950 -0.006 0.000 2.407 11 F HA -0.021 4.504 4.527 -0.002 0.000 0.299 11 F C 1.631 177.427 175.800 -0.006 0.000 1.097 11 F CA 1.318 59.316 58.000 -0.004 0.000 1.422 11 F CB -2.235 36.765 39.000 0.000 0.000 1.067 11 F HN -0.142 nan 8.300 nan 0.000 0.539 12 T N -1.791 112.523 114.554 -0.401 0.000 3.118 12 T HA -0.020 4.328 4.350 -0.004 0.000 0.260 12 T C 1.724 176.361 174.700 -0.104 0.000 1.139 12 T CA 0.673 62.627 62.100 -0.244 0.000 1.085 12 T CB -0.683 67.953 68.868 -0.386 0.000 0.934 12 T HN 0.338 nan 8.240 nan 0.000 0.518 13 L N 2.138 123.315 121.223 -0.077 0.000 2.013 13 L HA -0.101 4.237 4.340 -0.004 0.000 0.212 13 L C 1.950 178.805 176.870 -0.024 0.000 1.073 13 L CA 1.950 56.760 54.840 -0.050 0.000 0.753 13 L CB -0.831 41.207 42.059 -0.035 0.000 0.890 13 L HN 0.148 nan 8.230 nan 0.000 0.432 14 D N -0.329 120.073 120.400 0.002 0.000 2.092 14 D HA -0.199 4.438 4.640 -0.004 0.000 0.193 14 D C 1.807 178.110 176.300 0.005 0.000 0.994 14 D CA 1.633 55.638 54.000 0.010 0.000 0.828 14 D CB -0.289 40.527 40.800 0.028 0.000 0.963 14 D HN 0.397 nan 8.370 nan 0.000 0.450 15 D N 0.111 120.517 120.400 0.010 0.000 2.133 15 D HA -0.125 4.513 4.640 -0.004 0.000 0.195 15 D C 2.273 178.564 176.300 -0.014 0.000 0.997 15 D CA 0.510 54.513 54.000 0.003 0.000 0.840 15 D CB -0.386 40.420 40.800 0.010 0.000 0.947 15 D HN 0.078 nan 8.370 nan 0.000 0.452 16 V N 0.673 120.568 119.914 -0.031 0.000 2.307 16 V HA -0.239 3.879 4.120 -0.004 0.000 0.245 16 V C 2.412 178.487 176.094 -0.032 0.000 1.045 16 V CA 1.794 64.070 62.300 -0.041 0.000 1.024 16 V CB -0.474 31.310 31.823 -0.064 0.000 0.651 16 V HN 0.201 nan 8.190 nan 0.000 0.449 17 K N -0.203 120.180 120.400 -0.028 0.000 2.063 17 K HA -0.224 4.094 4.320 -0.004 0.000 0.208 17 K C 2.145 178.736 176.600 -0.015 0.000 1.048 17 K CA 2.210 58.484 56.287 -0.022 0.000 0.928 17 K CB -0.399 32.090 32.500 -0.018 0.000 0.713 17 K HN 0.464 nan 8.250 nan 0.000 0.442 18 T N 0.061 114.609 114.554 -0.010 0.000 2.737 18 T HA -0.105 4.242 4.350 -0.004 0.000 0.265 18 T C 1.992 176.688 174.700 -0.007 0.000 1.038 18 T CA 1.509 63.605 62.100 -0.006 0.000 1.144 18 T CB -0.285 68.582 68.868 -0.001 0.000 0.866 18 T HN 0.257 nan 8.240 nan 0.000 0.434 19 S N 0.584 116.278 115.700 -0.010 0.000 2.383 19 S HA -0.003 4.465 4.470 -0.004 0.000 0.229 19 S C 1.955 176.547 174.600 -0.012 0.000 1.030 19 S CA 0.871 59.065 58.200 -0.011 0.000 1.002 19 S CB -0.426 62.765 63.200 -0.015 0.000 0.829 19 S HN 0.352 nan 8.310 nan 0.000 0.467 20 L N 0.892 122.106 121.223 -0.017 0.000 2.027 20 L HA -0.113 4.225 4.340 -0.004 0.000 0.206 20 L C 2.488 179.351 176.870 -0.010 0.000 1.074 20 L CA 1.458 56.288 54.840 -0.017 0.000 0.745 20 L CB -0.607 41.438 42.059 -0.023 0.000 0.898 20 L HN 0.330 nan 8.230 nan 0.000 0.433 21 E N 0.028 120.223 120.200 -0.009 0.000 2.160 21 E HA -0.239 4.109 4.350 -0.004 0.000 0.195 21 E C 1.519 178.117 176.600 -0.002 0.000 0.991 21 E CA 1.291 57.688 56.400 -0.005 0.000 0.810 21 E CB -0.118 29.579 29.700 -0.005 0.000 0.742 21 E HN 0.459 nan 8.360 nan 0.000 0.466 22 D N 0.004 120.402 120.400 -0.003 0.000 2.310 22 D HA -0.058 4.580 4.640 -0.004 0.000 0.212 22 D C 1.193 177.493 176.300 -0.001 0.000 0.965 22 D CA 0.826 54.825 54.000 -0.002 0.000 0.879 22 D CB 0.066 40.865 40.800 -0.002 0.000 0.921 22 D HN 0.173 nan 8.370 nan 0.000 0.510 23 A N -0.677 122.141 122.820 -0.002 0.000 2.345 23 A HA 0.523 4.841 4.320 -0.004 0.000 0.225 23 A C 1.630 179.216 177.584 0.004 0.000 1.243 23 A CA 0.575 52.612 52.037 -0.001 0.000 0.875 23 A CB -0.090 18.907 19.000 -0.005 0.000 0.929 23 A HN 0.164 nan 8.150 nan 0.000 0.502 24 G N -1.265 107.539 108.800 0.006 0.000 2.143 24 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.249 24 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.249 24 G C 0.074 174.983 174.900 0.016 0.000 0.981 24 G CA 0.141 45.249 45.100 0.013 0.000 0.665 24 G HN 0.808 nan 8.290 nan 0.000 0.528 25 V N 0.441 120.359 119.914 0.007 0.000 2.364 25 V HA 0.698 4.816 4.120 -0.004 0.000 0.272 25 V C 0.966 177.059 176.094 -0.003 0.000 1.036 25 V CA 0.485 62.787 62.300 0.004 0.000 0.880 25 V CB 1.224 33.045 31.823 -0.003 0.000 0.991 25 V HN 1.219 nan 8.190 nan 0.000 0.460 26 L N 3.779 125.000 121.223 -0.004 0.000 2.784 26 L HA 0.981 5.318 4.340 -0.004 0.000 0.241 26 L C 0.515 177.377 176.870 -0.013 0.000 1.352 26 L CA 0.205 55.040 54.840 -0.009 0.000 0.911 26 L CB 0.256 42.310 42.059 -0.008 0.000 1.227 26 L HN 1.027 nan 8.230 nan 0.000 0.501 27 G N 0.801 109.592 108.800 -0.015 0.000 2.368 27 G HA2 0.633 4.591 3.960 -0.004 0.000 0.301 27 G HA3 0.633 4.591 3.960 -0.004 0.000 0.301 27 G C -1.239 173.648 174.900 -0.023 0.000 1.640 27 G CA 0.048 45.137 45.100 -0.018 0.000 0.941 27 G HN 1.837 nan 8.290 nan 0.000 0.695 28 M N -0.348 119.236 119.600 -0.026 0.000 2.603 28 M HA 0.805 5.282 4.480 -0.004 0.000 0.275 28 M C -1.530 174.750 176.300 -0.034 0.000 1.226 28 M CA -0.824 54.455 55.300 -0.034 0.000 0.870 28 M CB 2.053 34.629 32.600 -0.040 0.000 1.716 28 M HN 0.431 nan 8.290 nan 0.000 0.482 29 T N 1.950 116.479 114.554 -0.042 0.000 2.770 29 T HA 0.684 5.032 4.350 -0.004 0.000 0.283 29 T C -0.891 173.780 174.700 -0.048 0.000 0.988 29 T CA -0.440 61.636 62.100 -0.039 0.000 0.957 29 T CB 1.500 70.346 68.868 -0.037 0.000 0.930 29 T HN 0.486 nan 8.240 nan 0.000 0.443 30 V N 3.504 123.394 119.914 -0.041 0.000 2.680 30 V HA 0.834 4.952 4.120 -0.004 0.000 0.309 30 V C -0.199 175.873 176.094 -0.036 0.000 1.052 30 V CA -0.799 61.474 62.300 -0.044 0.000 0.908 30 V CB 2.086 33.886 31.823 -0.040 0.000 1.001 30 V HN 1.058 nan 8.190 nan 0.000 0.431 31 S N 2.131 117.808 115.700 -0.039 0.000 2.588 31 S HA 0.695 5.162 4.470 -0.004 0.000 0.275 31 S C -1.129 173.453 174.600 -0.030 0.000 1.130 31 S CA -1.146 57.036 58.200 -0.030 0.000 0.855 31 S CB 1.998 65.182 63.200 -0.027 0.000 1.116 31 S HN 0.662 nan 8.310 nan 0.000 0.472 32 E N 0.635 120.821 120.200 -0.023 0.000 2.249 32 E HA 0.599 4.947 4.350 -0.004 0.000 0.280 32 E C -0.441 176.143 176.600 -0.027 0.000 1.016 32 E CA -0.699 55.687 56.400 -0.023 0.000 0.830 32 E CB 1.008 30.699 29.700 -0.015 0.000 1.081 32 E HN 0.624 nan 8.360 nan 0.000 0.395 33 I N -1.721 118.833 120.570 -0.027 0.000 2.892 33 I HA 0.294 4.461 4.170 -0.004 0.000 0.306 33 I C -0.829 175.267 176.117 -0.035 0.000 1.078 33 I CA -1.008 60.274 61.300 -0.030 0.000 1.032 33 I CB 1.761 39.757 38.000 -0.007 0.000 1.229 33 I HN 0.178 nan 8.210 nan 0.000 0.435 34 Q N 2.906 122.661 119.800 -0.076 0.000 2.360 34 Q HA 0.517 4.854 4.340 -0.004 0.000 0.254 34 Q C -0.143 175.892 176.000 0.058 0.000 0.975 34 Q CA -0.275 55.487 55.803 -0.069 0.000 0.912 34 Q CB 1.656 30.220 28.738 -0.290 0.000 1.212 34 Q HN 1.039 nan 8.270 nan 0.000 0.452 35 G N 1.700 110.617 108.800 0.195 0.000 2.412 35 G HA2 0.456 4.414 3.960 -0.004 0.000 0.318 35 G HA3 0.456 4.414 3.960 -0.004 0.000 0.318 35 G C -1.574 173.616 174.900 0.484 0.000 1.146 35 G CA -0.231 45.036 45.100 0.279 0.000 0.882 35 G HN 0.524 nan 8.290 nan 0.000 0.501 36 Y N 0.200 120.656 120.300 0.261 0.000 2.457 36 Y HA 0.609 5.157 4.550 -0.004 0.000 0.343 36 Y C 0.365 176.302 175.900 0.061 0.000 0.994 36 Y CA 0.317 58.492 58.100 0.125 0.000 1.031 36 Y CB 2.094 40.623 38.460 0.114 0.000 1.246 36 Y HN 1.012 nan 8.280 nan 0.000 0.449 37 G N 3.851 112.457 108.800 -0.322 0.000 2.512 37 G HA2 0.094 4.052 3.960 -0.004 0.000 0.186 37 G HA3 0.094 4.052 3.960 -0.004 0.000 0.186 37 G C -0.300 174.451 174.900 -0.248 0.000 1.189 37 G CA -0.702 44.290 45.100 -0.179 0.000 0.994 37 G HN 0.520 nan 8.290 nan 0.000 0.506 38 R N 0.634 121.061 120.500 -0.122 0.000 2.152 38 R HA 0.221 4.558 4.340 -0.004 0.000 0.232 38 R C 2.083 178.317 176.300 -0.111 0.000 1.117 38 R CA 1.767 57.807 56.100 -0.100 0.000 0.981 38 R CB -0.757 29.514 30.300 -0.049 0.000 0.870 38 R HN 0.774 nan 8.270 nan 0.000 0.451 42 H N -2.343 116.727 119.070 -0.000 0.000 2.906 42 H HA 0.836 5.390 4.556 -0.003 0.000 0.337 42 H C -0.303 174.999 175.328 -0.043 0.000 1.257 42 H CA -0.305 55.736 56.048 -0.011 0.000 1.192 42 H CB 2.048 31.816 29.762 0.010 0.000 1.912 42 H HN 0.656 nan 8.280 nan 0.000 0.573 43 T N -0.329 114.034 114.554 -0.318 0.000 2.909 43 T HA 0.413 4.761 4.350 -0.004 0.000 0.286 43 T C -0.357 173.957 174.700 -0.643 0.000 1.002 43 T CA -0.381 61.480 62.100 -0.397 0.000 1.074 43 T CB 1.140 69.893 68.868 -0.191 0.000 0.984 43 T HN 0.688 nan 8.240 nan 0.000 0.495 44 E N 1.533 121.324 120.200 -0.683 0.000 2.445 44 E HA 0.709 5.056 4.350 -0.004 0.000 0.273 44 E C -1.874 174.364 176.600 -0.604 0.000 0.961 44 E CA -0.801 55.170 56.400 -0.715 0.000 0.807 44 E CB 2.309 31.439 29.700 -0.949 0.000 1.362 44 E HN 0.507 nan 8.360 nan 0.000 0.453 45 V N 2.204 121.959 119.914 -0.265 0.000 2.709 45 V HA 0.577 4.695 4.120 -0.004 0.000 0.308 45 V C -1.910 174.364 176.094 0.300 0.000 1.062 45 V CA -0.512 61.801 62.300 0.022 0.000 0.901 45 V CB 1.601 33.420 31.823 -0.007 0.000 1.003 45 V HN 0.693 nan 8.190 nan 0.000 0.425 46 Y N 6.138 126.574 120.300 0.227 0.000 2.333 46 Y HA 0.602 5.150 4.550 -0.004 0.000 0.324 46 Y C 0.528 176.483 175.900 0.092 0.000 1.033 46 Y CA -0.839 57.367 58.100 0.177 0.000 1.224 46 Y CB 0.931 39.503 38.460 0.187 0.000 1.120 46 Y HN 0.796 nan 8.280 nan 0.000 0.457 47 R N 4.224 124.477 120.500 -0.412 0.000 3.422 47 R HA -0.239 4.099 4.340 -0.004 0.000 0.267 47 R C 1.073 177.300 176.300 -0.121 0.000 1.074 47 R CA 1.215 57.117 56.100 -0.331 0.000 0.718 47 R CB -1.546 28.473 30.300 -0.468 0.000 1.157 47 R HN 1.389 nan 8.270 nan 0.000 0.440 48 G N -1.966 106.802 108.800 -0.054 0.000 2.317 48 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.227 48 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.227 48 G C 0.245 175.158 174.900 0.021 0.000 1.042 48 G CA 0.015 45.106 45.100 -0.016 0.000 0.623 48 G HN 0.934 nan 8.290 nan 0.000 0.509 49 A N 0.969 123.824 122.820 0.059 0.000 2.362 49 A HA 0.643 4.961 4.320 -0.004 0.000 0.276 49 A C 0.309 177.991 177.584 0.163 0.000 1.153 49 A CA 0.104 52.203 52.037 0.103 0.000 0.813 49 A CB 0.281 19.356 19.000 0.125 0.000 1.081 49 A HN 0.498 nan 8.150 nan 0.000 0.507 50 E N 0.519 120.781 120.200 0.105 0.000 2.349 50 E HA 0.483 4.831 4.350 -0.004 0.000 0.265 50 E C -1.008 175.691 176.600 0.164 0.000 1.064 50 E CA 0.050 56.484 56.400 0.056 0.000 0.886 50 E CB 0.963 30.653 29.700 -0.018 0.000 1.036 50 E HN 0.695 nan 8.360 nan 0.000 0.413 51 Y N -1.778 118.519 120.300 -0.005 0.000 2.655 51 Y HA 0.532 5.080 4.550 -0.004 0.000 0.336 51 Y C -0.748 175.128 175.900 -0.041 0.000 1.154 51 Y CA -1.336 56.756 58.100 -0.013 0.000 1.055 51 Y CB 1.077 39.537 38.460 0.000 0.000 1.295 51 Y HN 0.347 nan 8.280 nan 0.000 0.465 52 S N 1.288 117.051 115.700 0.106 0.000 2.525 52 S HA 0.838 5.306 4.470 -0.004 0.000 0.290 52 S C -0.881 173.774 174.600 0.092 0.000 1.152 52 S CA -0.039 58.167 58.200 0.011 0.000 1.072 52 S CB 0.712 63.935 63.200 0.038 0.000 1.027 52 S HN 1.462 nan 8.310 nan 0.000 0.500 53 V N 1.741 121.679 119.914 0.040 0.000 3.078 53 V HA 0.611 4.728 4.120 -0.004 0.000 0.311 53 V C 0.212 176.399 176.094 0.155 0.000 1.138 53 V CA -0.725 61.661 62.300 0.143 0.000 1.007 53 V CB 1.857 33.791 31.823 0.185 0.000 1.045 53 V HN 0.771 nan 8.190 nan 0.000 0.432 54 D N 0.771 121.260 120.400 0.148 0.000 2.194 54 D HA 0.120 4.758 4.640 -0.004 0.000 0.204 54 D C 0.240 176.534 176.300 -0.009 0.000 0.964 54 D CA 1.617 55.639 54.000 0.037 0.000 0.846 54 D CB 0.134 40.904 40.800 -0.049 0.000 0.962 54 D HN 0.515 nan 8.370 nan 0.000 0.490 55 F N -0.151 119.943 119.950 0.241 0.000 2.440 55 F HA 0.302 4.826 4.527 -0.004 0.000 0.328 55 F C 0.381 176.231 175.800 0.083 0.000 1.070 55 F CA -1.034 57.086 58.000 0.200 0.000 1.011 55 F CB 1.633 40.728 39.000 0.157 0.000 1.226 55 F HN -0.386 nan 8.300 nan 0.000 0.491 56 V N 3.171 123.188 119.914 0.172 0.000 2.448 56 V HA 0.611 4.728 4.120 -0.004 0.000 0.295 56 V C -2.714 173.297 176.094 -0.138 0.000 1.025 56 V CA -2.777 59.428 62.300 -0.159 0.000 0.859 56 V CB 1.728 33.483 31.823 -0.113 0.000 0.988 56 V HN 0.465 nan 8.190 nan 0.000 0.431 57 P HA 0.296 nan 4.420 nan 0.000 0.267 57 P C -0.963 176.293 177.300 -0.074 0.000 1.205 57 P CA 0.202 63.229 63.100 -0.121 0.000 0.765 57 P CB 0.339 31.973 31.700 -0.110 0.000 0.828 58 K N 1.627 122.005 120.400 -0.038 0.000 2.378 58 K HA 0.616 4.934 4.320 -0.004 0.000 0.244 58 K C -1.013 175.563 176.600 -0.040 0.000 1.039 58 K CA -1.064 55.200 56.287 -0.038 0.000 0.863 58 K CB 1.853 34.343 32.500 -0.018 0.000 1.326 58 K HN 0.057 nan 8.250 nan 0.000 0.460 59 V N 1.686 121.565 119.914 -0.058 0.000 2.417 59 V HA 0.350 4.468 4.120 -0.004 0.000 0.291 59 V C -0.173 175.877 176.094 -0.074 0.000 1.024 59 V CA -0.785 61.479 62.300 -0.060 0.000 0.861 59 V CB 1.589 33.373 31.823 -0.066 0.000 0.985 59 V HN 0.482 nan 8.190 nan 0.000 0.436 60 R N 5.742 126.200 120.500 -0.071 0.000 2.207 60 R HA 0.543 4.880 4.340 -0.004 0.000 0.334 60 R C -1.170 175.064 176.300 -0.110 0.000 1.013 60 R CA -0.407 55.633 56.100 -0.100 0.000 0.858 60 R CB 0.765 31.018 30.300 -0.079 0.000 1.094 60 R HN 0.640 nan 8.270 nan 0.000 0.457 61 I N 3.807 124.291 120.570 -0.144 0.000 2.354 61 I HA 0.249 4.417 4.170 -0.004 0.000 0.292 61 I C -0.142 175.879 176.117 -0.159 0.000 0.989 61 I CA -0.357 60.865 61.300 -0.130 0.000 1.188 61 I CB 1.826 39.756 38.000 -0.117 0.000 1.342 61 I HN 0.405 nan 8.210 nan 0.000 0.457 62 E N 5.896 126.023 120.200 -0.122 0.000 2.165 62 E HA 0.558 4.905 4.350 -0.004 0.000 0.266 62 E C -1.363 175.186 176.600 -0.085 0.000 0.889 62 E CA -0.674 55.654 56.400 -0.120 0.000 0.756 62 E CB 2.485 32.127 29.700 -0.097 0.000 1.131 62 E HN 0.305 nan 8.360 nan 0.000 0.411 63 V N 2.132 121.995 119.914 -0.084 0.000 2.531 63 V HA 0.333 4.451 4.120 -0.004 0.000 0.301 63 V C -0.096 175.973 176.094 -0.041 0.000 1.034 63 V CA -1.112 61.156 62.300 -0.055 0.000 0.865 63 V CB 1.566 33.359 31.823 -0.050 0.000 0.995 63 V HN 0.380 nan 8.190 nan 0.000 0.424 64 V N 5.705 125.605 119.914 -0.023 0.000 2.432 64 V HA 0.585 4.703 4.120 -0.004 0.000 0.271 64 V C 0.270 176.368 176.094 0.006 0.000 1.046 64 V CA -0.130 62.166 62.300 -0.007 0.000 0.945 64 V CB 1.205 33.028 31.823 -0.000 0.000 0.992 64 V HN 0.861 nan 8.190 nan 0.000 0.471 65 V N 1.525 121.445 119.914 0.010 0.000 3.141 65 V HA 0.766 4.884 4.120 -0.004 0.000 0.312 65 V C -0.851 175.257 176.094 0.023 0.000 1.157 65 V CA -1.202 61.111 62.300 0.021 0.000 1.041 65 V CB 2.303 34.129 31.823 0.006 0.000 1.071 65 V HN 0.680 nan 8.190 nan 0.000 0.441 66 D N 0.661 121.072 120.400 0.019 0.000 2.339 66 D HA 0.231 4.868 4.640 -0.004 0.000 0.245 66 D C 0.632 176.923 176.300 -0.016 0.000 1.115 66 D CA -0.309 53.685 54.000 -0.010 0.000 0.917 66 D CB 0.667 41.424 40.800 -0.071 0.000 1.192 66 D HN 0.649 nan 8.370 nan 0.000 0.428 67 D N 0.495 120.886 120.400 -0.016 0.000 2.248 67 D HA -0.247 4.391 4.640 -0.004 0.000 0.189 67 D C 1.881 178.169 176.300 -0.019 0.000 1.011 67 D CA 2.384 56.376 54.000 -0.014 0.000 0.868 67 D CB -0.200 40.591 40.800 -0.015 0.000 0.931 67 D HN 0.452 nan 8.370 nan 0.000 0.449 68 S N -0.154 115.526 115.700 -0.034 0.000 2.383 68 S HA -0.117 4.351 4.470 -0.004 0.000 0.227 68 S C 2.327 176.911 174.600 -0.027 0.000 1.026 68 S CA 0.646 58.825 58.200 -0.034 0.000 0.981 68 S CB -0.423 62.746 63.200 -0.052 0.000 0.818 68 S HN 0.415 nan 8.310 nan 0.000 0.472 69 I N 1.074 121.627 120.570 -0.028 0.000 3.251 69 I HA 0.043 4.210 4.170 -0.004 0.000 0.277 69 I C 2.174 178.284 176.117 -0.012 0.000 1.268 69 I CA 0.302 61.590 61.300 -0.019 0.000 1.449 69 I CB -0.027 37.964 38.000 -0.015 0.000 1.083 69 I HN 0.261 nan 8.210 nan 0.000 0.464 70 V N 1.111 121.019 119.914 -0.010 0.000 2.407 70 V HA -0.298 3.819 4.120 -0.004 0.000 0.248 70 V C 1.871 177.963 176.094 -0.004 0.000 1.055 70 V CA 2.439 64.735 62.300 -0.006 0.000 1.049 70 V CB -0.385 31.437 31.823 -0.001 0.000 0.662 70 V HN 0.439 nan 8.190 nan 0.000 0.455 71 D N -0.495 119.903 120.400 -0.003 0.000 2.123 71 D HA -0.138 4.500 4.640 -0.004 0.000 0.200 71 D C 2.150 178.448 176.300 -0.004 0.000 0.976 71 D CA 1.342 55.341 54.000 -0.001 0.000 0.831 71 D CB -0.208 40.592 40.800 -0.000 0.000 0.974 71 D HN 0.452 nan 8.370 nan 0.000 0.469 72 K N 0.691 121.087 120.400 -0.006 0.000 2.097 72 K HA -0.080 4.238 4.320 -0.004 0.000 0.205 72 K C 1.906 178.501 176.600 -0.009 0.000 1.050 72 K CA 0.642 56.925 56.287 -0.007 0.000 0.938 72 K CB 0.131 32.627 32.500 -0.007 0.000 0.718 72 K HN -0.070 nan 8.250 nan 0.000 0.442 73 V N 0.675 120.582 119.914 -0.011 0.000 2.270 73 V HA -0.216 3.902 4.120 -0.004 0.000 0.245 73 V C 2.334 178.415 176.094 -0.021 0.000 1.043 73 V CA 1.420 63.710 62.300 -0.016 0.000 1.014 73 V CB -0.172 31.640 31.823 -0.018 0.000 0.645 73 V HN 0.128 nan 8.190 nan 0.000 0.447 74 V N 0.284 120.187 119.914 -0.018 0.000 2.332 74 V HA -0.312 3.806 4.120 -0.004 0.000 0.248 74 V C 2.412 178.497 176.094 -0.015 0.000 1.055 74 V CA 2.460 64.749 62.300 -0.018 0.000 1.038 74 V CB -0.623 31.197 31.823 -0.005 0.000 0.651 74 V HN 0.639 nan 8.190 nan 0.000 0.450 75 D N -0.305 120.089 120.400 -0.009 0.000 2.097 75 D HA -0.159 4.479 4.640 -0.004 0.000 0.197 75 D C 2.479 178.772 176.300 -0.011 0.000 0.984 75 D CA 1.765 55.761 54.000 -0.007 0.000 0.826 75 D CB 0.013 40.810 40.800 -0.003 0.000 0.973 75 D HN 0.476 nan 8.370 nan 0.000 0.460 76 S N 0.265 115.958 115.700 -0.012 0.000 2.372 76 S HA -0.210 4.257 4.470 -0.004 0.000 0.227 76 S C 2.363 176.951 174.600 -0.021 0.000 1.044 76 S CA 1.488 59.679 58.200 -0.015 0.000 1.050 76 S CB -0.643 62.549 63.200 -0.014 0.000 0.901 76 S HN 0.324 nan 8.310 nan 0.000 0.447 77 I N 1.038 121.591 120.570 -0.029 0.000 2.142 77 I HA -0.139 4.028 4.170 -0.004 0.000 0.240 77 I C 2.570 178.663 176.117 -0.040 0.000 1.078 77 I CA 1.296 62.571 61.300 -0.042 0.000 1.343 77 I CB -0.645 37.321 38.000 -0.056 0.000 1.046 77 I HN 0.209 nan 8.210 nan 0.000 0.405 78 V N 0.885 120.781 119.914 -0.030 0.000 2.250 78 V HA -0.367 3.751 4.120 -0.004 0.000 0.250 78 V C 2.584 178.667 176.094 -0.019 0.000 1.060 78 V CA 2.171 64.457 62.300 -0.022 0.000 1.030 78 V CB -0.812 31.006 31.823 -0.009 0.000 0.643 78 V HN 0.384 nan 8.190 nan 0.000 0.445 79 R N -0.258 120.234 120.500 -0.014 0.000 2.120 79 R HA -0.082 4.256 4.340 -0.004 0.000 0.234 79 R C 2.214 178.508 176.300 -0.010 0.000 1.123 79 R CA 1.379 57.474 56.100 -0.008 0.000 0.975 79 R CB -0.431 29.867 30.300 -0.004 0.000 0.866 79 R HN 0.573 nan 8.270 nan 0.000 0.446 80 A N 0.118 122.926 122.820 -0.019 0.000 2.081 80 A HA 0.192 4.510 4.320 -0.004 0.000 0.214 80 A C 1.945 179.503 177.584 -0.043 0.000 1.158 80 A CA 0.974 52.997 52.037 -0.022 0.000 0.724 80 A CB 0.103 19.087 19.000 -0.026 0.000 0.826 80 A HN 0.323 nan 8.150 nan 0.000 0.463 81 A N -0.699 122.085 122.820 -0.060 0.000 2.252 81 A HA 0.260 4.578 4.320 -0.004 0.000 0.213 81 A C 1.293 178.826 177.584 -0.085 0.000 1.188 81 A CA -0.085 51.889 52.037 -0.105 0.000 0.863 81 A CB -0.159 18.776 19.000 -0.109 0.000 0.893 81 A HN 0.400 nan 8.150 nan 0.000 0.495 82 R N 1.097 121.575 120.500 -0.037 0.000 2.347 82 R HA 0.236 4.573 4.340 -0.004 0.000 0.304 82 R C 0.815 177.126 176.300 0.018 0.000 1.072 82 R CA 1.020 57.114 56.100 -0.010 0.000 0.980 82 R CB 0.459 30.758 30.300 -0.001 0.000 0.986 82 R HN 0.300 nan 8.270 nan 0.000 0.448 83 T N 0.180 114.758 114.554 0.039 0.000 2.954 83 T HA 0.255 4.603 4.350 -0.004 0.000 0.252 83 T C 1.241 175.982 174.700 0.068 0.000 0.983 83 T CA 0.479 62.632 62.100 0.088 0.000 0.941 83 T CB 0.639 69.610 68.868 0.171 0.000 1.141 83 T HN 0.744 nan 8.240 nan 0.000 0.500 84 G N 1.718 110.546 108.800 0.047 0.000 2.284 84 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.216 84 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.216 84 G C 0.080 175.002 174.900 0.036 0.000 1.009 84 G CA -0.020 45.102 45.100 0.036 0.000 0.625 84 G HN 0.697 nan 8.290 nan 0.000 0.501 85 K N 1.049 121.479 120.400 0.050 0.000 2.102 85 K HA 0.638 4.956 4.320 -0.004 0.000 0.244 85 K C 1.238 177.862 176.600 0.040 0.000 1.021 85 K CA -0.178 56.138 56.287 0.047 0.000 0.913 85 K CB 1.037 33.577 32.500 0.068 0.000 1.062 85 K HN 0.583 nan 8.250 nan 0.000 0.485 86 I N -2.300 118.288 120.570 0.032 0.000 2.882 86 I HA 0.276 4.444 4.170 -0.004 0.000 0.286 86 I C 0.825 176.957 176.117 0.025 0.000 1.139 86 I CA 0.073 61.385 61.300 0.021 0.000 1.379 86 I CB 0.352 38.358 38.000 0.010 0.000 1.410 86 I HN 0.816 nan 8.210 nan 0.000 0.594 87 G N 2.960 111.768 108.800 0.013 0.000 2.136 87 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.242 87 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.242 87 G C 0.327 175.226 174.900 -0.001 0.000 0.989 87 G CA 0.346 45.451 45.100 0.009 0.000 0.682 87 G HN 0.818 nan 8.290 nan 0.000 0.522 88 D N 0.369 120.767 120.400 -0.004 0.000 2.123 88 D HA 0.306 4.943 4.640 -0.004 0.000 0.196 88 D C 1.982 178.260 176.300 -0.038 0.000 0.992 88 D CA 2.857 56.838 54.000 -0.032 0.000 0.833 88 D CB -0.139 40.650 40.800 -0.018 0.000 0.954 88 D HN 1.732 nan 8.370 nan 0.000 0.455 89 G N -0.939 107.858 108.800 -0.004 0.000 2.337 89 G HA2 -0.058 3.900 3.960 -0.004 0.000 0.197 89 G HA3 -0.058 3.900 3.960 -0.004 0.000 0.197 89 G C -1.179 173.747 174.900 0.043 0.000 1.238 89 G CA -0.512 44.598 45.100 0.016 0.000 1.119 89 G HN 0.175 nan 8.290 nan 0.000 0.514 90 K N -1.212 119.225 120.400 0.062 0.000 2.562 90 K HA 0.602 4.920 4.320 -0.004 0.000 0.267 90 K C -1.399 175.248 176.600 0.078 0.000 0.938 90 K CA -0.549 55.811 56.287 0.122 0.000 0.840 90 K CB 3.011 35.665 32.500 0.257 0.000 1.390 90 K HN 1.377 nan 8.250 nan 0.000 0.428 91 V N 2.173 122.137 119.914 0.084 0.000 2.531 91 V HA 0.817 4.934 4.120 -0.004 0.000 0.301 91 V C -2.059 174.120 176.094 0.143 0.000 1.034 91 V CA -0.287 62.010 62.300 -0.005 0.000 0.865 91 V CB 0.736 32.520 31.823 -0.064 0.000 0.995 91 V HN 0.835 nan 8.190 nan 0.000 0.424 92 W N 5.043 126.340 121.300 -0.006 0.000 2.864 92 W HA 0.883 5.538 4.660 -0.008 0.000 0.343 92 W C -1.880 174.637 176.519 -0.003 0.000 1.109 92 W CA -1.350 55.993 57.345 -0.004 0.000 1.192 92 W CB 1.255 30.715 29.460 -0.001 0.000 1.426 92 W HN 0.477 nan 8.180 nan 0.000 0.529 93 V N 3.387 123.452 119.914 0.251 0.000 2.581 93 V HA 0.755 4.873 4.120 -0.004 0.000 0.303 93 V C -0.050 176.162 176.094 0.198 0.000 1.041 93 V CA -0.616 61.769 62.300 0.141 0.000 0.907 93 V CB 1.161 33.032 31.823 0.081 0.000 0.994 93 V HN 0.764 nan 8.190 nan 0.000 0.442 94 S N 3.982 119.769 115.700 0.146 0.000 2.588 94 S HA 0.764 5.232 4.470 -0.004 0.000 0.275 94 S C -3.225 171.420 174.600 0.075 0.000 1.130 94 S CA -1.651 56.628 58.200 0.133 0.000 0.855 94 S CB 2.379 65.692 63.200 0.187 0.000 1.116 94 S HN 0.507 nan 8.310 nan 0.000 0.472 95 P HA 0.398 nan 4.420 nan 0.000 0.275 95 P C -1.082 176.239 177.300 0.035 0.000 1.228 95 P CA -0.455 62.669 63.100 0.040 0.000 0.786 95 P CB 0.691 32.410 31.700 0.032 0.000 0.927 96 V N 3.431 123.361 119.914 0.027 0.000 2.443 96 V HA 0.107 4.225 4.120 -0.004 0.000 0.293 96 V C 0.872 176.978 176.094 0.020 0.000 1.021 96 V CA -0.236 62.077 62.300 0.023 0.000 0.848 96 V CB 1.375 33.210 31.823 0.020 0.000 0.998 96 V HN 0.474 nan 8.190 nan 0.000 0.424 97 D N 2.065 122.476 120.400 0.018 0.000 2.084 97 D HA -0.024 4.613 4.640 -0.004 0.000 0.194 97 D C 0.926 177.235 176.300 0.014 0.000 0.990 97 D CA 1.555 55.564 54.000 0.015 0.000 0.826 97 D CB 0.418 41.226 40.800 0.013 0.000 0.971 97 D HN 0.573 nan 8.370 nan 0.000 0.453 98 T N -1.040 113.523 114.554 0.014 0.000 2.885 98 T HA 0.538 4.885 4.350 -0.004 0.000 0.322 98 T C -1.802 172.905 174.700 0.012 0.000 1.387 98 T CA -0.667 61.441 62.100 0.014 0.000 1.041 98 T CB 1.307 70.181 68.868 0.011 0.000 1.287 98 T HN -0.054 nan 8.240 nan 0.000 0.491 99 I N 3.512 124.089 120.570 0.012 0.000 2.647 99 I HA 0.853 5.021 4.170 -0.004 0.000 0.295 99 I C -1.211 174.909 176.117 0.004 0.000 1.078 99 I CA -0.717 60.588 61.300 0.008 0.000 1.048 99 I CB 1.745 39.751 38.000 0.010 0.000 1.239 99 I HN 0.474 nan 8.210 nan 0.000 0.421 100 V N 7.370 127.284 119.914 -0.000 0.000 2.789 100 V HA 0.568 4.685 4.120 -0.004 0.000 0.311 100 V C -0.699 175.390 176.094 -0.008 0.000 1.073 100 V CA -0.684 61.614 62.300 -0.004 0.000 0.921 100 V CB 2.040 33.862 31.823 -0.002 0.000 1.009 100 V HN 0.846 nan 8.190 nan 0.000 0.426 101 R N 4.116 124.608 120.500 -0.013 0.000 2.298 101 R HA 0.374 4.712 4.340 -0.004 0.000 0.310 101 R C 0.585 176.878 176.300 -0.012 0.000 1.068 101 R CA -0.031 56.060 56.100 -0.016 0.000 0.957 101 R CB 1.544 31.830 30.300 -0.022 0.000 1.003 101 R HN 0.741 nan 8.270 nan 0.000 0.454 102 V N 5.192 125.099 119.914 -0.011 0.000 2.332 102 V HA -0.266 3.852 4.120 -0.004 0.000 0.248 102 V C 2.457 178.546 176.094 -0.009 0.000 1.055 102 V CA 2.192 64.487 62.300 -0.009 0.000 1.038 102 V CB -0.627 31.192 31.823 -0.008 0.000 0.651 102 V HN 0.789 nan 8.190 nan 0.000 0.450 103 R N 0.160 120.653 120.500 -0.011 0.000 2.092 103 R HA -0.150 4.187 4.340 -0.004 0.000 0.231 103 R C 2.249 178.543 176.300 -0.010 0.000 1.119 103 R CA 2.063 58.157 56.100 -0.010 0.000 0.970 103 R CB -0.172 30.121 30.300 -0.012 0.000 0.864 103 R HN 0.706 nan 8.270 nan 0.000 0.440 104 T N -5.099 109.448 114.554 -0.012 0.000 2.990 104 T HA 0.241 4.588 4.350 -0.004 0.000 0.249 104 T C 1.298 175.992 174.700 -0.010 0.000 1.039 104 T CA 0.448 62.541 62.100 -0.012 0.000 1.036 104 T CB 0.852 69.710 68.868 -0.016 0.000 0.994 104 T HN 0.358 nan 8.240 nan 0.000 0.489 105 G N 1.575 110.369 108.800 -0.010 0.000 2.162 105 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.260 105 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.260 105 G C -0.188 174.708 174.900 -0.008 0.000 0.976 105 G CA 0.221 45.317 45.100 -0.007 0.000 0.655 105 G HN 0.689 nan 8.290 nan 0.000 0.533 106 E N -0.009 120.184 120.200 -0.013 0.000 2.442 106 E HA 0.393 4.741 4.350 -0.004 0.000 0.262 106 E C 0.789 177.383 176.600 -0.011 0.000 1.004 106 E CA 0.199 56.590 56.400 -0.015 0.000 0.928 106 E CB 0.481 30.165 29.700 -0.027 0.000 0.937 106 E HN 0.424 nan 8.360 nan 0.000 0.446 107 R N 1.040 121.537 120.500 -0.005 0.000 2.832 107 R HA 0.532 4.870 4.340 -0.004 0.000 0.271 107 R C 0.230 176.538 176.300 0.012 0.000 0.996 107 R CA 0.322 56.424 56.100 0.003 0.000 0.977 107 R CB 1.523 31.827 30.300 0.007 0.000 1.168 107 R HN 0.718 nan 8.270 nan 0.000 0.482 108 G N 1.407 110.221 108.800 0.022 0.000 2.525 108 G HA2 -0.378 3.580 3.960 -0.004 0.000 0.248 108 G HA3 -0.378 3.580 3.960 -0.004 0.000 0.248 108 G C 0.595 175.539 174.900 0.072 0.000 1.238 108 G CA 0.443 45.573 45.100 0.049 0.000 0.926 108 G HN 0.881 nan 8.290 nan 0.000 0.574 109 H N 1.087 120.156 119.070 -0.002 0.000 2.457 109 H HA -0.098 4.460 4.556 0.003 0.000 0.297 109 H C 2.063 177.389 175.328 -0.004 0.000 1.092 109 H CA 1.980 58.026 56.048 -0.003 0.000 1.309 109 H CB 0.004 29.765 29.762 -0.003 0.000 1.382 109 H HN 0.477 nan 8.280 nan 0.000 0.535 110 D N 0.338 120.681 120.400 -0.096 0.000 2.219 110 D HA -0.057 4.580 4.640 -0.004 0.000 0.205 110 D C 1.994 178.223 176.300 -0.119 0.000 0.970 110 D CA 0.923 54.839 54.000 -0.139 0.000 0.851 110 D CB -0.160 40.609 40.800 -0.051 0.000 0.943 110 D HN 0.486 nan 8.370 nan 0.000 0.488 111 A N 0.054 122.829 122.820 -0.074 0.000 2.167 111 A HA 0.094 4.412 4.320 -0.004 0.000 0.214 111 A C 1.271 178.821 177.584 -0.057 0.000 1.151 111 A CA 0.150 52.157 52.037 -0.050 0.000 0.735 111 A CB -0.135 18.853 19.000 -0.021 0.000 0.802 111 A HN 0.121 nan 8.150 nan 0.000 0.467 112 L N 0.000 121.170 121.223 -0.088 0.000 2.949 112 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 112 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 112 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502